How to obtained orbital resolved charge density

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alok_shukla1
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How to obtained orbital resolved charge density

#1 Post by alok_shukla1 » Wed Jul 27, 2022 5:32 pm

Dear Experts,
I would like to know is there any way to obtained the orbital resolved charge density.
I need for C 2p orbital only. IN CHGCAR data is in the form of FFT grid.
Please suggest.

henrique_miranda
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Re: How to obtained orbital resolved charge density

#2 Post by henrique_miranda » Fri Jul 29, 2022 7:30 am

You are probably looking for this:
wiki/index.php/Band_decomposed_charge_densities

Let me know if something is not clear in the documentation

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Re: How to obtained orbital resolved charge density

#3 Post by alok_shukla1 » Fri Jul 29, 2022 8:58 pm

Dear Expert,
Thank you so much for your suggestion.

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Re: How to obtained orbital resolved charge density

#4 Post by alok_shukla1 » Fri Aug 05, 2022 3:15 pm

Dear Expert,
After reading from vaspwiki (www.vasp.at/wiki/index.php/Band_decompo ... _densities), I understood how to get the data of band decomposed charge density (i.e., for valence and conduction bands).
But my query is slightly different. I am interested in getting the charge density for one particular orbital. For more clearance of my question, I am attaching one figure here.
I'll very thankfull for your suggestion.
You do not have the required permissions to view the files attached to this post.

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Re: How to obtained orbital resolved charge density

#5 Post by henrique_miranda » Mon Aug 08, 2022 10:24 pm

Ok, that is a bit more difficult.
VASP does not write this information to any file currently.

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Re: How to obtained orbital resolved charge density

#6 Post by alok_shukla1 » Tue Aug 09, 2022 3:43 pm

Dear Expert,
These calculations have been performed using VASP in the paper entitled "Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d0 Semiconductors".
Thanks.

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